S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride

C7H9ClN2OS — CID 21149672

IUPACS-(pyridin-2-ylmethyl) carbamothioate;hydrochloride
SMILESCl.NC(=O)SCc1ccccn1
InChIInChI=1S/C7H8N2OS.ClH/c8-7(10)11-5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H
InChIKeyNWRZGODXNVCALU-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.82
Rot. Bonds2

About S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride

S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride (PubChem CID 21149672) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride.

Molecular Properties

Compound NameS-(pyridin-2-ylmethyl) carbamothioate;hydrochloride
PubChem CID21149672
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC NameS-(pyridin-2-ylmethyl) carbamothioate;hydrochloride
SMILESCl.NC(=O)SCc1ccccn1
InChIInChI=1S/C7H8N2OS.ClH/c8-7(10)11-5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H
InChIKeyNWRZGODXNVCALU-UHFFFAOYSA-N
XLogP1.82
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride?
The IUPAC name of S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride (CID 21149672) is S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride.
What is the SMILES notation for S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride?
The canonical SMILES for S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride is Cl.NC(=O)SCc1ccccn1.
What is the InChIKey of S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride?
The InChIKey is NWRZGODXNVCALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS.ClH/c8-7(10)11-5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H.
What are the key properties of S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride?
S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride has a molecular weight of 204.68 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(pyridin-2-ylmethyl) carbamothioate;hydrochloride is sourced from PubChem (CID 21149672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).